4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde

C68H94N2O6 — CID 102235855

IUPAC4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2cc(-c3ccc(C=O)cc3)c3c4c(cc(-c5ccc(C=O)cc5)c(c24)C1=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C3=O
InChIInChI=1S/C68H94N2O6/c1-5-9-13-17-21-23-27-31-35-51(33-29-25-19-15-11-7-3)47-69-65(73)59-45-58(56-43-39-54(50-72)40-44-56)64-62-60(46-57(63(61(59)62)67(69)75)55-41-37-53(49-71)38-42-55)66(74)70(68(64)76)48-52(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-46,49-52H,5-36,47-48H2,1-4H3
InChIKeyMAWWVJVCRHYMKI-UHFFFAOYSA-N
MW1035.51 g/mol
LogP18.79
Rot. Bonds40

About 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde

4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde (PubChem CID 102235855) has the molecular formula C68H94N2O6 and a molecular weight of 1035.51 g/mol. Its IUPAC name is 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde
PubChem CID102235855
Molecular FormulaC68H94N2O6
Molecular Weight1035.51 g/mol
Exact Mass1034.71
IUPAC Name4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2cc(-c3ccc(C=O)cc3)c3c4c(cc(-c5ccc(C=O)cc5)c(c24)C1=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C3=O
InChIInChI=1S/C68H94N2O6/c1-5-9-13-17-21-23-27-31-35-51(33-29-25-19-15-11-7-3)47-69-65(73)59-45-58(56-43-39-54(50-72)40-44-56)64-62-60(46-57(63(61(59)62)67(69)75)55-41-37-53(49-71)38-42-55)66(74)70(68(64)76)48-52(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-46,49-52H,5-36,47-48H2,1-4H3
InChIKeyMAWWVJVCRHYMKI-UHFFFAOYSA-N
XLogP18.79
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.51
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde with MolForge

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Related Compounds

2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 139034530
CID 71659040
CID 71659040
2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 101499926
14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
CID 126628656
2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 139255366
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
2-butoxy-9-[5-[5-[9-butoxy-6,13-bis(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 165412381
10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 140959350
9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
CID 177498098

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde?
The IUPAC name of 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde (CID 102235855) is 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde.
What is the SMILES notation for 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde?
The canonical SMILES for 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2cc(-c3ccc(C=O)cc3)c3c4c(cc(-c5ccc(C=O)cc5)c(c24)C1=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C3=O.
What is the InChIKey of 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde?
The InChIKey is MAWWVJVCRHYMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94N2O6/c1-5-9-13-17-21-23-27-31-35-51(33-29-25-19-15-11-7-3)47-69-65(73)59-45-58(56-43-39-54(50-72)40-44-56)64-62-60(46-57(63(61(59)62)67(69)75)55-41-37-53(49-71)38-42-55)66(74)70(68(64)76)48-52(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-46,49-52H,5-36,47-48H2,1-4H3.
What are the key properties of 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde?
4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde has a molecular weight of 1035.51 g/mol, XLogP of 18.79, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde is sourced from PubChem (CID 102235855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).